R6M

N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide

Created: 2020-02-03
Last modified:  2021-02-17

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count0
Bond Count75
Aromatic Bond Count18
2D diagram of R6M
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
Systematic Name (OpenEye OEToolkits)~{N}-[2-fluoranyl-5-[[2-[[3-fluoranyl-4-(1-methylpiperidin-4-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide
FormulaC27 H34 F2 N6 O2 S
Molecular Weight544.66
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1(c(ccc(c1)Nc4c(C)cnc(Nc3ccc(C2CCN(C)CC2)c(c3)F)n4)F)NS(C(C)(C)C)(=O)=O
SMILESCACTVS3.385CN1CCC(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc(F)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F
SMILESOpenEye OEToolkits2.0.7Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)F)Nc3ccc(c(c3)F)C4CCN(CC4)C
Canonical SMILESCACTVS3.385 CN1CCC(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc(F)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)F)Nc3ccc(c(c3)F)C4CCN(CC4)C
InChIInChI1.03 InChI=1S/C27H34F2N6O2S/c1-17-16-30-26(32-19-6-8-21(23(29)14-19)18-10-12-35(5)13-11-18)33-25(17)31-20-7-9-22(28)24(15-20)34-38(36,37)27(2,3)4/h6-9,14-16,18,34H,10-13H2,1-5H3,(H2,30,31,32,33)
InChIKeyInChI1.03 ACTFXTSBNQFCMD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 149619121